2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C32H28Cl2N4O — CID 134593651

IUPAC2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCc5ccccc5C4)cc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H28Cl2N4O/c1-21(32-28(33)17-35-18-29(32)34)39-26-11-13-31-27(16-26)30(36-37-31)12-10-22-6-8-23(9-7-22)19-38-15-14-24-4-2-3-5-25(24)20-38/h2-13,16-18,21H,14-15,19-20H2,1H3,(H,36,37)/b12-10+
InChIKeyVCZSBPQPMBURTR-ZRDIBKRKSA-N
MW555.51 g/mol
LogP8.13
Rot. Bonds7

About 2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 134593651) has the molecular formula C32H28Cl2N4O and a molecular weight of 555.51 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID134593651
Molecular FormulaC32H28Cl2N4O
Molecular Weight555.51 g/mol
Exact Mass554.16
IUPAC Name2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCc5ccccc5C4)cc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H28Cl2N4O/c1-21(32-28(33)17-35-18-29(32)34)39-26-11-13-31-27(16-26)30(36-37-31)12-10-22-6-8-23(9-7-22)19-38-15-14-24-4-2-3-5-25(24)20-38/h2-13,16-18,21H,14-15,19-20H2,1H3,(H,36,37)/b12-10+
InChIKeyVCZSBPQPMBURTR-ZRDIBKRKSA-N
XLogP8.13
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 134593651) is 2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline is CC(Oc1ccc2[nH]nc(/C=C/c3ccc(CN4CCc5ccccc5C4)cc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is VCZSBPQPMBURTR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C32H28Cl2N4O/c1-21(32-28(33)17-35-18-29(32)34)39-26-11-13-31-27(16-26)30(36-37-31)12-10-22-6-8-23(9-7-22)19-38-15-14-24-4-2-3-5-25(24)20-38/h2-13,16-18,21H,14-15,19-20H2,1H3,(H,36,37)/b12-10+.
What are the key properties of 2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 555.51 g/mol, XLogP of 8.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134593651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).